Single Crystal Investigations, Hirshfeld Surface Analysis, DFT Studies, Molecular Docking, Physico-Chemical Characterization, and Biological Activity of a Novel Non-Centrosymmetric Compound with a Copper Transition Metal Precursor.

A novel organic-inorganic hybrid non-centrosymmetric superconductor material [2-ethylpiperazine tetrachlorocuprate(II)] has been synthesized and investigated by means of Fourier transform infrared spectroscopy, single-crystal X-ray crystallography, thermal analyses, and density functional theory (DFT) studies. The single-crystal X-ray analysis indicates that the studied compound crystallizes in the P222 orthorhombic space group. Hirshfeld surface analyses have been used to investigate non-covalent interactions.

DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41.

In this work, a theoretical analysis was carried out on the mechanism of methane combustion occurring on single site palladium oxide species [Pd]2+ supported on Al-MCM-41 silica. Single site Pd-oxo and PdO2-superoxo structures were used to represent the active centers. Activation energies for all the elementary steps involved in the oxidation of methane into formaldehyde are presented.

Oxidation of Methane to Methanol over Single Site Palladium Oxide Species on Silica: A Mechanistic view from DFT.

A theoretical analysis was carried out on the mechanism of methane oxidation to methanol occurring on single site palladium oxide species [PdO] supported on a model of Al-MCM-41 silica. Both 6- and 8-membered ring structures were considered to represent the support. The energy profile for each elementary reaction was determined from density functional theory calculations with the OPBE functional.

Compared imaging of the rheumatoid cervical spine: prevalence study and associated factors.

Introduction: Cervical spine involvement is common and potentially severe in patients with rheumatoid arthritis (RA). The objectives of this study were to compare the prevalences of cervical spine abnormalities detected by standard radiography, computed tomography (CT), and magnetic resonance imaging (MRI) in patients with RA; and to identify factors associated with cervical spine involvement.

Methods: We studied 40 patients who met American College of Rheumatology criteria for RA and had disease durations of 2 years or more.